Interionic potential model for the Al-Li system

Abstract

Semi-empirical interionic potentials based on the second-order pseudopotential scheme are proposed for computer simulation of the defect kinetics in the Al-Li system. By using the reduced effective valence, we succeeded in satisfactorily reproducing both bulk and monovacancy properties in Al. The obtained picture on point defects in Al and Li is consistent with both experiment and ab initio pseudopotential calculations. However, the shortcomings of the pair potential model do not allow one to achieve good quantitative results. Applied to the Li substitutional defect in the Al matrix, the model is capable of describing some qualitative features of the vacancyimpurity and impurity-impurity interactions in accordance with the ab initio calculations.